GENERAL INFO

Title: Oxydemeton-methyl_CONF396_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381824
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C10 1.817228
S1 C8 1.817076
S1 O6 1.514294
S2 P3 2.072088
S2 C9 1.828289
P3 O7 1.480758
P3 O4 1.595779
P3 O5 1.593836
O4 C12 1.431917
O5 C13 1.435916
C8 C9 1.512514
C8 H14 1.092900
C8 H15 1.091040
C9 H17 1.088693
C9 H16 1.090209
C10 C11 1.515542
C10 H18 1.091500
C10 H19 1.091414
C11 H21 1.089708
C11 H20 1.088639
C11 H22 1.089364
C12 H24 1.086404
C12 H23 1.090218
C12 H25 1.089055
C13 H28 1.090014
C13 H27 1.089925
C13 H26 1.086915

Solvation input

CPCM Dielectric -0.03645443Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50452336 Eh
Nuclear Repulsion 1302.97715632 Eh
Electronic Energy -2979.48167968 Eh
One Electron Energy -4901.64594438 Eh
Two Electron Energy 1922.16426470 Eh
Potential Energy -3348.39596323 Eh
Kinetic Energy 1671.89143987 Eh
Virial Ratio 2.00275920
Dispersion correction -0.011489834 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.52759 9.16052 0.63293
y 1.74944 -1.37346 0.37598
z -8.09499 6.11374 -1.98125
μ [Debye] 5.37234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50452336 Eh
Final Single Point Energy -1676.5160132
CPCM Dielectric -0.03645443 Eh
Nuclear Repulsion 1302.97715632 Eh
Dispersion correction -0.011489834 Eh

Report data Creative Commons License
This HTML file Creative Commons License